MMsINC Database Search


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MMsINC code: MMs01232782

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

o1c2c(nc(nc2N2CC(CCC2)C)CC)c2c1cccc2

InChI:

InChI=1/C18H21N3O/c1-3-15-19-16-13-8-4-5-9-14(13)22-17(16)18(20-15)21-10-6-7-12(2)11-21/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6126 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.9372	SlogP: 4.17467	Reactive groups: 0

Topological Properties
Globularity: 0.0572436	Sterimol/B1: 2.16886	Sterimol/B2: 2.56141	Sterimol/B3: 4.03676
Sterimol/B4: 9.48849	Sterimol/L: 15.5602

Surface and Volume Properties
Accessible surface: 559.042	Positive charged surface: 398.158	Negative charged surface: 155.628	Volume: 298.125
Hydrophobic surface: 472.549	Hydrophilic surface: 86.493

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.